Molecule

ID:45281

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₂
Molecular Mass
195.25818
Exact Mass
195.12592879
Charge
0
InChI
InChI=1S/C11H17NO2/c1-3-6-14-10-5-4-9(8-12)7-11(10)13-2/h4-5,7H,3,6,8,12H2,1-2H3
InChIKey
AVHROBKUOLOYAR-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1OC)CN
Isomeric Smiles
c1(c(ccc(c1)CN)OCCC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3173126
LogD (pH = 7.4)
-0.3219226
Log P
1.663002
Molar Refractivity
56.7304
Polarizability
22.412266
Polar Surface Area
44.48
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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